论文标题
资历的密度矩阵 - 零geminal波形
Density Matrices of Seniority-Zero Geminal Wavefunctions
论文作者
论文摘要
封闭壳对的标量产物和密度矩阵元素直接根据对幅度进行评估，从而导致Wick定理用于费米斯或玻色子的类似物。这种表达通常是顽强的，但是它表明了如何以三种不同的方式使理查森 - 戈丁（RG）状态，反对称的Geminal功率以及强烈正交的双子座的反对称产物变得可行。用外壳RG态和相互作用的双子聚糖的反对称产物计算氢链的解离曲线。两者几乎都表明，使用不同的RG状态可以使用基态RG状态观察到的不正确结果。
Scalar products and density matrix elements of closed-shell pair geminal wavefunctions are evaluated directly in terms of the pair amplitudes, resulting in an analogue of Wick's theorem for fermions or bosons. This expression is in general intractable, but it is shown how it becomes feasible in three distinct ways for Richardson-Gaudin (RG) states, the antisymmetrized geminal power, and the antisymmetrized product of strongly-orthogonal geminals. Dissociation curves for hydrogen chains are computed with off-shell RG states and the antisymmetrized product of interacting geminals. Both are near exact suggesting that the incorrect results observed with ground state RG states are fixable using a different RG state.
